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Tl5HgPd3

Alexandria ALEX

Alex-ID: agm003564293 · Space group: C2/m (#12)

Basic Information

Formula
Tl5HgPd3
Alex-ID
agm003564293
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
480.15
ų
Cell a
8.2070
Å
Cell b
8.2070
Å
Cell c
9.6450
Å
α angle
59.28
°
β angle
59.28
°
γ angle
74.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5HgPd3
Tl
10.00 · 55.6%
Hg
2.00 · 11.1%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
-0.0540
eV/atom
Corrected total energy
-56.5142
eV
Raw total energy
-56.5142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
6.8581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_234_spg12

Decomposition

Tl4Hg3 Tl TlPd

Computed at

2022-03-25 04:00:43.203618

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003564293).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003564293
data_agm003564293
_cell_length_a     8.20695
_cell_length_b     8.20695
_cell_length_c     9.64503
_cell_angle_alpha  59.28483
_cell_angle_beta   59.28483
_cell_angle_gamma  74.81174
_cell_volume       480.15135
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.92737 0.40445 0.36640 1.00000
  Tl2 Tl 0.28335 0.71665 0.00000 1.00000
  Tl3 Tl 0.82428 0.82428 0.91023 1.00000
  Tl4 Tl 0.47947 0.47947 0.31570 1.00000
  Tl5 Tl 0.52053 0.52053 0.68430 1.00000
  Tl6 Tl 0.17572 0.17572 0.08977 1.00000
  Tl7 Tl 0.40445 0.92737 0.36640 1.00000
  Tl8 Tl 0.71665 0.28335 0.00000 1.00000
  Tl9 Tl 0.07263 0.59555 0.63360 1.00000
  Tl10 Tl 0.59555 0.07263 0.63360 1.00000
  Hg1 Hg 0.14106 0.14106 0.62595 1.00000
  Hg2 Hg 0.85894 0.85894 0.37405 1.00000
  Pd1 Pd 0.68493 0.68493 0.77166 1.00000
  Pd2 Pd 0.71041 0.71041 0.26596 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.00000 0.00000 0.50000 1.00000
  Pd5 Pd 0.31507 0.31507 0.22834 1.00000
  Pd6 Pd 0.28959 0.28959 0.73404 1.00000
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